USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 SER OG : rot 150:sc= -1.09 USER MOD Set 1.2: A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -19:sc= 0.55 USER MOD Single : A 10 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.69) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.089 K(o=-0.089,f=-2.6!) USER MOD Single : A 13 LYS NZ :NH3+ -155:sc= -0.0556 (180deg=-0.328) USER MOD Single : A 16 ASN : amide:sc= -0.0467 X(o=-0.047,f=-0.38) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -142:sc= -0.0905 (180deg=-0.691) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.551 K(o=-0.55,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -11.330 -1.550 -5.523 1.00 0.00 N ATOM 2 CA THR A 6 -10.286 -2.444 -6.089 1.00 0.00 C ATOM 3 C THR A 6 -8.950 -2.254 -5.377 1.00 0.00 C ATOM 4 O THR A 6 -8.369 -3.208 -4.863 1.00 0.00 O ATOM 5 CB THR A 6 -10.135 -2.136 -7.580 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.332 -0.755 -7.828 1.00 0.00 O ATOM 7 CG2 THR A 6 -11.108 -2.902 -8.450 1.00 0.00 C ATOM 0 HA THR A 6 -10.590 -3.481 -5.947 1.00 0.00 H new ATOM 0 HB THR A 6 -9.122 -2.443 -7.838 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.814 -0.353 -7.076 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.948 -2.637 -9.495 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.949 -3.972 -8.318 1.00 0.00 H new ATOM 0 HG23 THR A 6 -12.129 -2.649 -8.164 1.00 0.00 H new ATOM 15 N CYS A 7 -8.470 -1.015 -5.352 1.00 0.00 N ATOM 16 CA CYS A 7 -7.203 -0.698 -4.704 1.00 0.00 C ATOM 17 C CYS A 7 -7.232 -1.079 -3.231 1.00 0.00 C ATOM 18 O CYS A 7 -8.193 -0.797 -2.518 1.00 0.00 O ATOM 19 CB CYS A 7 -6.883 0.791 -4.859 1.00 0.00 C ATOM 20 SG CYS A 7 -5.417 1.132 -5.886 1.00 0.00 S ATOM 0 H CYS A 7 -8.940 -0.214 -5.773 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.420 -1.280 -5.191 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.745 1.294 -5.297 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.730 1.224 -3.870 1.00 0.00 H new ATOM 25 N ILE A 8 -6.166 -1.733 -2.793 1.00 0.00 N ATOM 26 CA ILE A 8 -6.040 -2.175 -1.421 1.00 0.00 C ATOM 27 C ILE A 8 -5.613 -1.026 -0.509 1.00 0.00 C ATOM 28 O ILE A 8 -5.199 0.033 -0.979 1.00 0.00 O ATOM 29 CB ILE A 8 -5.025 -3.341 -1.341 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.664 -4.554 -0.673 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.750 -2.927 -0.619 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.661 -5.790 -1.544 1.00 0.00 C ATOM 0 H ILE A 8 -5.367 -1.970 -3.382 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.014 -2.524 -1.077 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.744 -3.613 -2.359 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.133 -4.771 0.254 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.692 -4.311 -0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.062 -3.772 -0.583 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.282 -2.100 -1.153 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.992 -2.613 0.396 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.130 -6.615 -1.007 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.217 -5.591 -2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.634 -6.057 -1.793 1.00 0.00 H new ATOM 44 N GLY A 9 -5.718 -1.246 0.799 1.00 0.00 N ATOM 45 CA GLY A 9 -5.340 -0.223 1.755 1.00 0.00 C ATOM 46 C GLY A 9 -3.941 -0.427 2.301 1.00 0.00 C ATOM 47 O GLY A 9 -2.960 -0.004 1.688 1.00 0.00 O ATOM 0 H GLY A 9 -6.058 -2.114 1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.401 0.755 1.279 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.052 -0.221 2.580 1.00 0.00 H new ATOM 51 N HIS A 10 -3.846 -1.075 3.456 1.00 0.00 N ATOM 52 CA HIS A 10 -2.555 -1.334 4.085 1.00 0.00 C ATOM 53 C HIS A 10 -2.575 -2.654 4.850 1.00 0.00 C ATOM 54 O HIS A 10 -3.444 -2.882 5.691 1.00 0.00 O ATOM 55 CB HIS A 10 -2.187 -0.190 5.030 1.00 0.00 C ATOM 56 CG HIS A 10 -3.152 -0.015 6.161 1.00 0.00 C ATOM 57 ND1 HIS A 10 -4.443 0.437 5.987 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.009 -0.234 7.490 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.052 0.488 7.159 1.00 0.00 C ATOM 60 NE2 HIS A 10 -4.204 0.085 8.087 1.00 0.00 N ATOM 0 H HIS A 10 -4.647 -1.431 3.977 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.804 -1.403 3.298 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.192 -0.371 5.437 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.135 0.738 4.461 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.120 -0.593 7.988 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.070 0.805 7.329 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.404 0.021 9.085 1.00 0.00 H new ATOM 69 N TYR A 11 -1.612 -3.520 4.550 1.00 0.00 N ATOM 70 CA TYR A 11 -1.518 -4.817 5.206 1.00 0.00 C ATOM 71 C TYR A 11 -2.758 -5.658 4.927 1.00 0.00 C ATOM 72 O TYR A 11 -3.472 -6.060 5.846 1.00 0.00 O ATOM 73 CB TYR A 11 -1.325 -4.639 6.713 1.00 0.00 C ATOM 74 CG TYR A 11 0.043 -4.116 7.083 1.00 0.00 C ATOM 75 CD1 TYR A 11 0.320 -2.756 7.046 1.00 0.00 C ATOM 76 CD2 TYR A 11 1.059 -4.983 7.463 1.00 0.00 C ATOM 77 CE1 TYR A 11 1.571 -2.273 7.379 1.00 0.00 C ATOM 78 CE2 TYR A 11 2.312 -4.509 7.800 1.00 0.00 C ATOM 79 CZ TYR A 11 2.564 -3.153 7.756 1.00 0.00 C ATOM 80 OH TYR A 11 3.811 -2.678 8.089 1.00 0.00 O ATOM 0 H TYR A 11 -0.885 -3.345 3.856 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.652 -5.341 4.801 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.083 -3.953 7.091 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.486 -5.596 7.208 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.455 -2.064 6.752 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.866 -6.045 7.496 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.770 -1.212 7.344 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.091 -5.196 8.096 1.00 0.00 H new ATOM 0 HH TYR A 11 4.393 -3.428 8.332 1.00 0.00 H new ATOM 90 N GLN A 12 -3.005 -5.922 3.649 1.00 0.00 N ATOM 91 CA GLN A 12 -4.157 -6.718 3.242 1.00 0.00 C ATOM 92 C GLN A 12 -3.719 -7.926 2.421 1.00 0.00 C ATOM 93 O GLN A 12 -2.536 -8.094 2.136 1.00 0.00 O ATOM 94 CB GLN A 12 -5.138 -5.862 2.438 1.00 0.00 C ATOM 95 CG GLN A 12 -6.493 -5.698 3.108 1.00 0.00 C ATOM 96 CD GLN A 12 -7.465 -6.799 2.733 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.384 -7.371 1.646 1.00 0.00 O ATOM 98 NE2 GLN A 12 -8.393 -7.102 3.634 1.00 0.00 N ATOM 0 H GLN A 12 -2.423 -5.597 2.877 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.657 -7.077 4.142 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.700 -4.877 2.277 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.280 -6.312 1.456 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.361 -5.688 4.190 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.917 -4.733 2.830 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.423 -6.602 4.523 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.075 -7.834 3.437 1.00 0.00 H new ATOM 107 N LYS A 13 -4.678 -8.764 2.044 1.00 0.00 N ATOM 108 CA LYS A 13 -4.383 -9.958 1.259 1.00 0.00 C ATOM 109 C LYS A 13 -4.202 -9.610 -0.216 1.00 0.00 C ATOM 110 O LYS A 13 -5.005 -8.881 -0.798 1.00 0.00 O ATOM 111 CB LYS A 13 -5.503 -10.989 1.421 1.00 0.00 C ATOM 112 CG LYS A 13 -5.056 -12.266 2.115 1.00 0.00 C ATOM 113 CD LYS A 13 -4.429 -11.976 3.470 1.00 0.00 C ATOM 114 CE LYS A 13 -4.938 -12.933 4.537 1.00 0.00 C ATOM 115 NZ LYS A 13 -6.392 -12.748 4.799 1.00 0.00 N ATOM 0 H LYS A 13 -5.665 -8.639 2.269 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.450 -10.385 1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.318 -10.542 1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.901 -11.239 0.437 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.911 -12.930 2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.337 -12.791 1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.345 -12.057 3.395 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.653 -10.950 3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.753 -13.960 4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.380 -12.778 5.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.615 -13.072 5.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.636 -11.741 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.942 -13.302 4.111 1.00 0.00 H new ATOM 129 N CYS A 14 -3.135 -10.135 -0.813 1.00 0.00 N ATOM 130 CA CYS A 14 -2.839 -9.880 -2.219 1.00 0.00 C ATOM 131 C CYS A 14 -2.926 -11.161 -3.049 1.00 0.00 C ATOM 132 O CYS A 14 -2.847 -11.118 -4.277 1.00 0.00 O ATOM 133 CB CYS A 14 -1.444 -9.264 -2.358 1.00 0.00 C ATOM 134 SG CYS A 14 -1.016 -8.757 -4.054 1.00 0.00 S ATOM 0 H CYS A 14 -2.461 -10.740 -0.344 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.585 -9.181 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.376 -8.395 -1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.705 -9.985 -2.009 1.00 0.00 H new ATOM 139 N VAL A 15 -3.089 -12.299 -2.377 1.00 0.00 N ATOM 140 CA VAL A 15 -3.184 -13.582 -3.064 1.00 0.00 C ATOM 141 C VAL A 15 -4.632 -13.915 -3.415 1.00 0.00 C ATOM 142 O VAL A 15 -5.118 -15.008 -3.122 1.00 0.00 O ATOM 143 CB VAL A 15 -2.597 -14.721 -2.210 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.524 -16.009 -3.015 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.223 -14.337 -1.680 1.00 0.00 C ATOM 0 H VAL A 15 -3.158 -12.357 -1.361 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.604 -13.492 -3.983 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.256 -14.889 -1.358 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.107 -16.802 -2.395 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.525 -16.292 -3.341 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.888 -15.857 -3.887 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.824 -15.154 -1.079 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.552 -14.140 -2.516 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.308 -13.441 -1.065 1.00 0.00 H new ATOM 155 N ASN A 16 -5.317 -12.967 -4.046 1.00 0.00 N ATOM 156 CA ASN A 16 -6.709 -13.162 -4.438 1.00 0.00 C ATOM 157 C ASN A 16 -7.235 -11.955 -5.209 1.00 0.00 C ATOM 158 O ASN A 16 -8.398 -11.577 -5.071 1.00 0.00 O ATOM 159 CB ASN A 16 -7.577 -13.414 -3.202 1.00 0.00 C ATOM 160 CG ASN A 16 -8.533 -14.575 -3.396 1.00 0.00 C ATOM 161 OD1 ASN A 16 -8.147 -15.637 -3.883 1.00 0.00 O ATOM 162 ND2 ASN A 16 -9.790 -14.377 -3.014 1.00 0.00 N ATOM 0 H ASN A 16 -4.932 -12.057 -4.297 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.757 -14.033 -5.092 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.935 -13.615 -2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.145 -12.513 -2.970 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.479 -15.122 -3.120 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.066 -13.480 -2.615 1.00 0.00 H new ATOM 169 N ALA A 17 -6.372 -11.354 -6.021 1.00 0.00 N ATOM 170 CA ALA A 17 -6.752 -10.190 -6.815 1.00 0.00 C ATOM 171 C ALA A 17 -5.668 -9.841 -7.830 1.00 0.00 C ATOM 172 O ALA A 17 -4.769 -10.640 -8.092 1.00 0.00 O ATOM 173 CB ALA A 17 -7.033 -9.004 -5.905 1.00 0.00 C ATOM 0 H ALA A 17 -5.405 -11.653 -6.147 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.660 -10.434 -7.366 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.316 -8.141 -6.508 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.847 -9.253 -5.224 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.138 -8.767 -5.330 1.00 0.00 H new ATOM 179 N ASP A 18 -5.757 -8.640 -8.397 1.00 0.00 N ATOM 180 CA ASP A 18 -4.782 -8.186 -9.382 1.00 0.00 C ATOM 181 C ASP A 18 -3.706 -7.326 -8.723 1.00 0.00 C ATOM 182 O ASP A 18 -3.205 -6.375 -9.324 1.00 0.00 O ATOM 183 CB ASP A 18 -5.476 -7.394 -10.491 1.00 0.00 C ATOM 184 CG ASP A 18 -6.433 -8.248 -11.300 1.00 0.00 C ATOM 185 OD1 ASP A 18 -6.843 -9.316 -10.800 1.00 0.00 O ATOM 186 OD2 ASP A 18 -6.771 -7.848 -12.434 1.00 0.00 O ATOM 0 H ASP A 18 -6.494 -7.965 -8.191 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.305 -9.064 -9.818 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.022 -6.559 -10.051 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.724 -6.968 -11.155 1.00 0.00 H new ATOM 191 N LYS A 19 -3.360 -7.669 -7.484 1.00 0.00 N ATOM 192 CA LYS A 19 -2.346 -6.939 -6.727 1.00 0.00 C ATOM 193 C LYS A 19 -2.522 -5.423 -6.857 1.00 0.00 C ATOM 194 O LYS A 19 -1.572 -4.707 -7.175 1.00 0.00 O ATOM 195 CB LYS A 19 -0.944 -7.345 -7.192 1.00 0.00 C ATOM 196 CG LYS A 19 -0.677 -7.048 -8.658 1.00 0.00 C ATOM 197 CD LYS A 19 0.805 -7.141 -8.986 1.00 0.00 C ATOM 198 CE LYS A 19 1.097 -6.640 -10.390 1.00 0.00 C ATOM 199 NZ LYS A 19 2.551 -6.386 -10.598 1.00 0.00 N ATOM 0 H LYS A 19 -3.771 -8.455 -6.980 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.469 -7.200 -5.676 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.204 -6.824 -6.584 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.807 -8.412 -7.016 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.233 -7.750 -9.279 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.042 -6.050 -8.900 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.376 -6.557 -8.264 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.135 -8.175 -8.892 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.749 -7.374 -11.117 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.538 -5.722 -10.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.709 -6.046 -11.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.878 -5.667 -9.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.082 -7.268 -10.450 1.00 0.00 H new ATOM 213 N PRO A 20 -3.741 -4.910 -6.607 1.00 0.00 N ATOM 214 CA PRO A 20 -4.024 -3.480 -6.693 1.00 0.00 C ATOM 215 C PRO A 20 -3.715 -2.754 -5.389 1.00 0.00 C ATOM 216 O PRO A 20 -4.484 -2.827 -4.431 1.00 0.00 O ATOM 217 CB PRO A 20 -5.521 -3.462 -6.973 1.00 0.00 C ATOM 218 CG PRO A 20 -6.048 -4.641 -6.225 1.00 0.00 C ATOM 219 CD PRO A 20 -4.944 -5.673 -6.214 1.00 0.00 C ATOM 0 HA PRO A 20 -3.420 -2.974 -7.446 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.979 -2.535 -6.629 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.727 -3.543 -8.040 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.328 -4.362 -5.209 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.943 -5.036 -6.705 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -4.827 -6.123 -5.228 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -5.148 -6.484 -6.913 1.00 0.00 H new ATOM 227 N CYS A 21 -2.585 -2.057 -5.355 1.00 0.00 N ATOM 228 CA CYS A 21 -2.178 -1.321 -4.163 1.00 0.00 C ATOM 229 C CYS A 21 -1.887 0.138 -4.495 1.00 0.00 C ATOM 230 O CYS A 21 -0.855 0.456 -5.086 1.00 0.00 O ATOM 231 CB CYS A 21 -0.946 -1.972 -3.532 1.00 0.00 C ATOM 232 SG CYS A 21 -1.251 -3.632 -2.844 1.00 0.00 S ATOM 0 H CYS A 21 -1.935 -1.986 -6.138 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.001 -1.352 -3.449 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.160 -2.041 -4.284 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.573 -1.325 -2.739 1.00 0.00 H new ATOM 237 N CYS A 22 -2.802 1.020 -4.110 1.00 0.00 N ATOM 238 CA CYS A 22 -2.646 2.448 -4.365 1.00 0.00 C ATOM 239 C CYS A 22 -1.583 3.049 -3.452 1.00 0.00 C ATOM 240 O CYS A 22 -1.021 2.360 -2.600 1.00 0.00 O ATOM 241 CB CYS A 22 -3.978 3.173 -4.163 1.00 0.00 C ATOM 242 SG CYS A 22 -5.083 3.115 -5.611 1.00 0.00 S ATOM 0 H CYS A 22 -3.661 0.771 -3.619 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.326 2.574 -5.399 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.493 2.734 -3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.778 4.215 -3.913 1.00 0.00 H new ATOM 247 N SER A 23 -1.312 4.337 -3.635 1.00 0.00 N ATOM 248 CA SER A 23 -0.315 5.030 -2.826 1.00 0.00 C ATOM 249 C SER A 23 -0.966 6.120 -1.979 1.00 0.00 C ATOM 250 O SER A 23 -1.716 6.951 -2.490 1.00 0.00 O ATOM 251 CB SER A 23 0.764 5.641 -3.721 1.00 0.00 C ATOM 252 OG SER A 23 1.522 4.633 -4.368 1.00 0.00 O ATOM 0 H SER A 23 -1.768 4.922 -4.335 1.00 0.00 H new ATOM 0 HA SER A 23 0.146 4.302 -2.159 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.300 6.286 -4.467 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.424 6.269 -3.123 1.00 0.00 H new ATOM 0 HG SER A 23 1.839 4.967 -5.233 1.00 0.00 H new ATOM 258 N LYS A 24 -0.673 6.107 -0.683 1.00 0.00 N ATOM 259 CA LYS A 24 -1.229 7.095 0.235 1.00 0.00 C ATOM 260 C LYS A 24 -0.408 8.379 0.217 1.00 0.00 C ATOM 261 O LYS A 24 0.580 8.507 0.942 1.00 0.00 O ATOM 262 CB LYS A 24 -1.284 6.526 1.656 1.00 0.00 C ATOM 263 CG LYS A 24 -2.690 6.184 2.121 1.00 0.00 C ATOM 264 CD LYS A 24 -3.404 7.406 2.678 1.00 0.00 C ATOM 265 CE LYS A 24 -2.786 7.865 3.988 1.00 0.00 C ATOM 266 NZ LYS A 24 -1.963 9.094 3.815 1.00 0.00 N ATOM 0 H LYS A 24 -0.055 5.424 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.241 7.331 -0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.667 5.629 1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.848 7.250 2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.261 5.776 1.287 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.643 5.408 2.885 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.361 8.217 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.457 7.173 2.834 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.576 8.057 4.714 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.165 7.067 4.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.119 9.034 4.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.672 9.180 2.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.523 9.928 4.085 1.00 0.00 H new ATOM 280 N THR A 25 -0.821 9.329 -0.618 1.00 0.00 N ATOM 281 CA THR A 25 -0.123 10.605 -0.731 1.00 0.00 C ATOM 282 C THR A 25 -0.997 11.749 -0.231 1.00 0.00 C ATOM 283 O THR A 25 -2.040 12.046 -0.812 1.00 0.00 O ATOM 284 CB THR A 25 0.288 10.857 -2.183 1.00 0.00 C ATOM 285 OG1 THR A 25 0.834 12.156 -2.330 1.00 0.00 O ATOM 286 CG2 THR A 25 -0.859 10.727 -3.160 1.00 0.00 C ATOM 0 H THR A 25 -1.635 9.239 -1.226 1.00 0.00 H new ATOM 0 HA THR A 25 0.772 10.559 -0.110 1.00 0.00 H new ATOM 0 HB THR A 25 1.027 10.090 -2.413 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.092 12.298 -3.265 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.499 10.918 -4.171 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.271 9.719 -3.106 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.635 11.450 -2.908 1.00 0.00 H new ATOM 294 N VAL A 26 -0.565 12.389 0.851 1.00 0.00 N ATOM 295 CA VAL A 26 -1.309 13.502 1.429 1.00 0.00 C ATOM 296 C VAL A 26 -1.245 14.732 0.531 1.00 0.00 C ATOM 297 O VAL A 26 -0.289 14.915 -0.222 1.00 0.00 O ATOM 298 CB VAL A 26 -0.773 13.872 2.825 1.00 0.00 C ATOM 299 CG1 VAL A 26 -1.683 14.891 3.493 1.00 0.00 C ATOM 300 CG2 VAL A 26 -0.627 12.629 3.689 1.00 0.00 C ATOM 0 H VAL A 26 0.296 12.156 1.345 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.345 13.175 1.520 1.00 0.00 H new ATOM 0 HB VAL A 26 0.213 14.321 2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.289 15.140 4.478 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.730 15.792 2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.684 14.471 3.598 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.247 12.911 4.671 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.598 12.147 3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.069 11.937 3.216 1.00 0.00 H new ATOM 310 N ARG A 27 -2.271 15.574 0.616 1.00 0.00 N ATOM 311 CA ARG A 27 -2.332 16.788 -0.189 1.00 0.00 C ATOM 312 C ARG A 27 -1.209 17.749 0.188 1.00 0.00 C ATOM 313 O ARG A 27 -0.429 17.479 1.102 1.00 0.00 O ATOM 314 CB ARG A 27 -3.688 17.474 -0.011 1.00 0.00 C ATOM 315 CG ARG A 27 -4.230 18.093 -1.289 1.00 0.00 C ATOM 316 CD ARG A 27 -5.739 18.265 -1.228 1.00 0.00 C ATOM 317 NE ARG A 27 -6.221 19.226 -2.217 1.00 0.00 N ATOM 318 CZ ARG A 27 -6.118 20.546 -2.080 1.00 0.00 C ATOM 319 NH1 ARG A 27 -5.551 21.066 -0.998 1.00 0.00 N ATOM 320 NH2 ARG A 27 -6.582 21.349 -3.027 1.00 0.00 N ATOM 0 H ARG A 27 -3.071 15.437 1.234 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.208 16.507 -1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.408 16.746 0.364 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.596 18.251 0.748 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.759 19.062 -1.454 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.969 17.463 -2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.221 17.301 -1.394 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.026 18.597 -0.230 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.662 18.864 -3.062 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.191 20.453 -0.266 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.475 22.078 -0.899 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.018 20.955 -3.861 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.503 22.360 -2.922 1.00 0.00 H new ATOM 334 N TYR A 28 -1.133 18.870 -0.521 1.00 0.00 N ATOM 335 CA TYR A 28 -0.105 19.871 -0.260 1.00 0.00 C ATOM 336 C TYR A 28 -0.223 20.414 1.160 1.00 0.00 C ATOM 337 O TYR A 28 -1.301 20.825 1.590 1.00 0.00 O ATOM 338 CB TYR A 28 -0.212 21.017 -1.268 1.00 0.00 C ATOM 339 CG TYR A 28 -0.195 20.560 -2.709 1.00 0.00 C ATOM 340 CD1 TYR A 28 1.002 20.421 -3.400 1.00 0.00 C ATOM 341 CD2 TYR A 28 -1.378 20.268 -3.379 1.00 0.00 C ATOM 342 CE1 TYR A 28 1.021 20.004 -4.718 1.00 0.00 C ATOM 343 CE2 TYR A 28 -1.366 19.850 -4.696 1.00 0.00 C ATOM 344 CZ TYR A 28 -0.165 19.720 -5.361 1.00 0.00 C ATOM 345 OH TYR A 28 -0.150 19.303 -6.672 1.00 0.00 O ATOM 0 H TYR A 28 -1.771 19.108 -1.281 1.00 0.00 H new ATOM 0 HA TYR A 28 0.869 19.393 -0.367 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.133 21.569 -1.082 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.613 21.710 -1.106 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.933 20.642 -2.899 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.321 20.369 -2.862 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.960 19.901 -5.241 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.293 19.626 -5.202 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.068 19.144 -6.975 1.00 0.00 H new ATOM 355 N GLY A 29 0.892 20.414 1.882 1.00 0.00 N ATOM 356 CA GLY A 29 0.892 20.909 3.246 1.00 0.00 C ATOM 357 C GLY A 29 2.275 21.320 3.713 1.00 0.00 C ATOM 358 O GLY A 29 3.062 21.867 2.942 1.00 0.00 O ATOM 0 H GLY A 29 1.796 20.080 1.547 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.218 21.763 3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.502 20.137 3.910 1.00 0.00 H new ATOM 362 N ASP A 30 2.571 21.055 4.982 1.00 0.00 N ATOM 363 CA ASP A 30 3.868 21.401 5.552 1.00 0.00 C ATOM 364 C ASP A 30 4.957 20.467 5.034 1.00 0.00 C ATOM 365 O ASP A 30 5.849 20.886 4.297 1.00 0.00 O ATOM 366 CB ASP A 30 3.811 21.339 7.079 1.00 0.00 C ATOM 367 CG ASP A 30 5.061 21.899 7.728 1.00 0.00 C ATOM 368 OD1 ASP A 30 6.152 21.338 7.498 1.00 0.00 O ATOM 369 OD2 ASP A 30 4.948 22.900 8.467 1.00 0.00 O ATOM 0 H ASP A 30 1.931 20.602 5.634 1.00 0.00 H new ATOM 0 HA ASP A 30 4.111 22.418 5.246 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.942 21.896 7.430 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.675 20.304 7.393 1.00 0.00 H new ATOM 374 N SER A 31 4.876 19.198 5.424 1.00 0.00 N ATOM 375 CA SER A 31 5.855 18.204 4.998 1.00 0.00 C ATOM 376 C SER A 31 5.314 17.367 3.845 1.00 0.00 C ATOM 377 O SER A 31 4.116 17.092 3.772 1.00 0.00 O ATOM 378 CB SER A 31 6.233 17.297 6.170 1.00 0.00 C ATOM 379 OG SER A 31 5.170 16.420 6.500 1.00 0.00 O ATOM 0 H SER A 31 4.143 18.835 6.034 1.00 0.00 H new ATOM 0 HA SER A 31 6.745 18.731 4.653 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.120 16.718 5.914 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.489 17.906 7.037 1.00 0.00 H new ATOM 0 HG SER A 31 5.437 15.850 7.251 1.00 0.00 H new ATOM 385 N LYS A 32 6.205 16.964 2.945 1.00 0.00 N ATOM 386 CA LYS A 32 5.818 16.156 1.794 1.00 0.00 C ATOM 387 C LYS A 32 6.279 14.712 1.961 1.00 0.00 C ATOM 388 O LYS A 32 7.473 14.420 1.896 1.00 0.00 O ATOM 389 CB LYS A 32 6.406 16.747 0.511 1.00 0.00 C ATOM 390 CG LYS A 32 5.573 17.873 -0.079 1.00 0.00 C ATOM 391 CD LYS A 32 6.439 18.874 -0.828 1.00 0.00 C ATOM 392 CE LYS A 32 5.966 20.300 -0.601 1.00 0.00 C ATOM 393 NZ LYS A 32 6.809 21.013 0.399 1.00 0.00 N ATOM 0 H LYS A 32 7.200 17.184 2.990 1.00 0.00 H new ATOM 0 HA LYS A 32 4.730 16.164 1.725 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.409 17.119 0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.508 15.955 -0.231 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.826 17.458 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.032 18.383 0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.474 18.777 -0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.418 18.648 -1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.986 20.844 -1.546 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.930 20.289 -0.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.453 21.982 0.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.770 20.509 1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.793 21.046 0.063 1.00 0.00 H new ATOM 407 N ASN A 33 5.325 13.813 2.176 1.00 0.00 N ATOM 408 CA ASN A 33 5.634 12.398 2.353 1.00 0.00 C ATOM 409 C ASN A 33 4.582 11.523 1.680 1.00 0.00 C ATOM 410 O ASN A 33 3.382 11.750 1.832 1.00 0.00 O ATOM 411 CB ASN A 33 5.723 12.056 3.842 1.00 0.00 C ATOM 412 CG ASN A 33 7.135 12.182 4.381 1.00 0.00 C ATOM 413 OD1 ASN A 33 8.050 12.592 3.667 1.00 0.00 O ATOM 414 ND2 ASN A 33 7.318 11.826 5.647 1.00 0.00 N ATOM 0 H ASN A 33 4.332 14.038 2.232 1.00 0.00 H new ATOM 0 HA ASN A 33 6.598 12.201 1.884 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.062 12.716 4.404 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.366 11.038 4.000 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.247 11.887 6.065 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.530 11.492 6.202 1.00 0.00 H new ATOM 421 N VAL A 34 5.041 10.521 0.937 1.00 0.00 N ATOM 422 CA VAL A 34 4.139 9.610 0.241 1.00 0.00 C ATOM 423 C VAL A 34 4.401 8.163 0.648 1.00 0.00 C ATOM 424 O VAL A 34 5.515 7.659 0.500 1.00 0.00 O ATOM 425 CB VAL A 34 4.281 9.735 -1.287 1.00 0.00 C ATOM 426 CG1 VAL A 34 3.201 8.930 -1.993 1.00 0.00 C ATOM 427 CG2 VAL A 34 4.231 11.195 -1.710 1.00 0.00 C ATOM 0 H VAL A 34 6.032 10.319 0.801 1.00 0.00 H new ATOM 0 HA VAL A 34 3.125 9.889 0.527 1.00 0.00 H new ATOM 0 HB VAL A 34 5.250 9.329 -1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.318 9.031 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.290 7.880 -1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.219 9.301 -1.699 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.333 11.264 -2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.278 11.629 -1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.046 11.740 -1.234 1.00 0.00 H new ATOM 437 N ARG A 35 3.369 7.501 1.159 1.00 0.00 N ATOM 438 CA ARG A 35 3.488 6.112 1.587 1.00 0.00 C ATOM 439 C ARG A 35 2.964 5.163 0.514 1.00 0.00 C ATOM 440 O ARG A 35 1.759 5.085 0.275 1.00 0.00 O ATOM 441 CB ARG A 35 2.724 5.892 2.895 1.00 0.00 C ATOM 442 CG ARG A 35 2.822 4.471 3.425 1.00 0.00 C ATOM 443 CD ARG A 35 2.539 4.408 4.919 1.00 0.00 C ATOM 444 NE ARG A 35 3.681 3.894 5.671 1.00 0.00 N ATOM 445 CZ ARG A 35 3.597 3.409 6.908 1.00 0.00 C ATOM 446 NH1 ARG A 35 2.428 3.371 7.535 1.00 0.00 N ATOM 447 NH2 ARG A 35 4.686 2.961 7.518 1.00 0.00 N ATOM 0 H ARG A 35 2.441 7.904 1.287 1.00 0.00 H new ATOM 0 HA ARG A 35 4.544 5.899 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.106 6.579 3.649 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.674 6.141 2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.115 3.834 2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.818 4.076 3.226 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.284 5.404 5.282 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.672 3.772 5.097 1.00 0.00 H new ATOM 0 HE ARG A 35 4.597 3.907 5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.588 3.714 7.069 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.369 2.998 8.483 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.586 2.988 7.039 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.623 2.589 8.466 1.00 0.00 H new ATOM 461 N LYS A 36 3.878 4.443 -0.130 1.00 0.00 N ATOM 462 CA LYS A 36 3.508 3.499 -1.178 1.00 0.00 C ATOM 463 C LYS A 36 3.026 2.183 -0.576 1.00 0.00 C ATOM 464 O LYS A 36 2.929 2.046 0.643 1.00 0.00 O ATOM 465 CB LYS A 36 4.697 3.244 -2.106 1.00 0.00 C ATOM 466 CG LYS A 36 4.302 3.053 -3.562 1.00 0.00 C ATOM 467 CD LYS A 36 5.260 3.772 -4.500 1.00 0.00 C ATOM 468 CE LYS A 36 4.692 5.103 -4.966 1.00 0.00 C ATOM 469 NZ LYS A 36 4.229 5.044 -6.380 1.00 0.00 N ATOM 0 H LYS A 36 4.880 4.496 0.056 1.00 0.00 H new ATOM 0 HA LYS A 36 2.693 3.935 -1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.390 4.082 -2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.231 2.358 -1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.289 1.989 -3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.290 3.427 -3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.210 3.939 -3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.466 3.141 -5.364 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.859 5.388 -4.323 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.452 5.878 -4.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.849 5.971 -6.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.029 4.797 -6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.485 4.323 -6.472 1.00 0.00 H new ATOM 483 N PHE A 37 2.725 1.217 -1.439 1.00 0.00 N ATOM 484 CA PHE A 37 2.252 -0.088 -0.990 1.00 0.00 C ATOM 485 C PHE A 37 2.485 -1.148 -2.064 1.00 0.00 C ATOM 486 O PHE A 37 2.075 -0.982 -3.212 1.00 0.00 O ATOM 487 CB PHE A 37 0.765 -0.023 -0.637 1.00 0.00 C ATOM 488 CG PHE A 37 0.500 0.439 0.768 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.517 -0.460 1.822 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.234 1.772 1.034 1.00 0.00 C ATOM 491 CE1 PHE A 37 0.274 -0.038 3.116 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.011 2.201 2.324 1.00 0.00 C ATOM 493 CZ PHE A 37 0.010 1.295 3.366 1.00 0.00 C ATOM 0 H PHE A 37 2.800 1.313 -2.452 1.00 0.00 H new ATOM 0 HA PHE A 37 2.817 -0.365 -0.100 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.264 0.650 -1.333 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.324 -1.010 -0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.723 -1.503 1.631 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.218 2.485 0.223 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.290 -0.748 3.929 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.219 3.243 2.517 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.180 1.628 4.376 1.00 0.00 H new ATOM 503 N ILE A 38 3.146 -2.236 -1.682 1.00 0.00 N ATOM 504 CA ILE A 38 3.432 -3.322 -2.614 1.00 0.00 C ATOM 505 C ILE A 38 3.009 -4.669 -2.038 1.00 0.00 C ATOM 506 O ILE A 38 2.716 -4.782 -0.848 1.00 0.00 O ATOM 507 CB ILE A 38 4.930 -3.376 -2.973 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.783 -3.487 -1.706 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.327 -2.145 -3.773 1.00 0.00 C ATOM 510 CD1 ILE A 38 5.827 -4.883 -1.122 1.00 0.00 C ATOM 0 H ILE A 38 3.493 -2.389 -0.735 1.00 0.00 H new ATOM 0 HA ILE A 38 2.857 -3.121 -3.518 1.00 0.00 H new ATOM 0 HB ILE A 38 5.106 -4.261 -3.585 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.799 -3.166 -1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.393 -2.801 -0.955 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.388 -2.197 -4.019 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.743 -2.104 -4.692 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.136 -1.250 -3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.450 -4.884 -0.227 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.817 -5.201 -0.862 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.246 -5.571 -1.856 1.00 0.00 H new ATOM 522 N CYS A 39 2.980 -5.689 -2.890 1.00 0.00 N ATOM 523 CA CYS A 39 2.596 -7.031 -2.465 1.00 0.00 C ATOM 524 C CYS A 39 3.827 -7.858 -2.106 1.00 0.00 C ATOM 525 O CYS A 39 4.756 -7.984 -2.904 1.00 0.00 O ATOM 526 CB CYS A 39 1.799 -7.730 -3.569 1.00 0.00 C ATOM 527 SG CYS A 39 0.109 -7.087 -3.790 1.00 0.00 S ATOM 0 H CYS A 39 3.218 -5.612 -3.879 1.00 0.00 H new ATOM 0 HA CYS A 39 1.969 -6.941 -1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.340 -7.631 -4.510 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.744 -8.795 -3.343 1.00 0.00 H new ATOM 532 N ASP A 40 3.826 -8.420 -0.903 1.00 0.00 N ATOM 533 CA ASP A 40 4.944 -9.235 -0.438 1.00 0.00 C ATOM 534 C ASP A 40 4.485 -10.651 -0.102 1.00 0.00 C ATOM 535 O ASP A 40 3.653 -10.850 0.781 1.00 0.00 O ATOM 536 CB ASP A 40 5.595 -8.592 0.788 1.00 0.00 C ATOM 537 CG ASP A 40 7.108 -8.680 0.751 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.642 -9.799 0.900 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.761 -7.630 0.573 1.00 0.00 O ATOM 0 H ASP A 40 3.064 -8.327 -0.231 1.00 0.00 H new ATOM 0 HA ASP A 40 5.678 -9.293 -1.242 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.296 -7.546 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.227 -9.081 1.690 1.00 0.00 H new ATOM 544 N ARG A 41 5.037 -11.630 -0.812 1.00 0.00 N ATOM 545 CA ARG A 41 4.687 -13.028 -0.587 1.00 0.00 C ATOM 546 C ARG A 41 5.895 -13.825 -0.103 1.00 0.00 C ATOM 547 O ARG A 41 5.954 -15.044 -0.270 1.00 0.00 O ATOM 548 CB ARG A 41 4.132 -13.649 -1.871 1.00 0.00 C ATOM 549 CG ARG A 41 2.824 -14.396 -1.669 1.00 0.00 C ATOM 550 CD ARG A 41 2.622 -15.472 -2.726 1.00 0.00 C ATOM 551 NE ARG A 41 2.923 -14.984 -4.072 1.00 0.00 N ATOM 552 CZ ARG A 41 4.096 -15.152 -4.683 1.00 0.00 C ATOM 553 NH1 ARG A 41 5.093 -15.780 -4.072 1.00 0.00 N ATOM 554 NH2 ARG A 41 4.272 -14.687 -5.912 1.00 0.00 N ATOM 0 H ARG A 41 5.728 -11.481 -1.547 1.00 0.00 H new ATOM 0 HA ARG A 41 3.921 -13.063 0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.981 -12.862 -2.610 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.873 -14.335 -2.283 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.814 -14.852 -0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.993 -13.691 -1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.260 -16.326 -2.500 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.591 -15.825 -2.691 1.00 0.00 H new ATOM 0 HE ARG A 41 2.190 -14.484 -4.574 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.966 -16.139 -3.126 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.986 -15.903 -4.549 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.511 -14.202 -6.388 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.168 -14.814 -6.382 1.00 0.00 H new ATOM 568 N ASP A 42 6.856 -13.131 0.498 1.00 0.00 N ATOM 569 CA ASP A 42 8.061 -13.777 1.006 1.00 0.00 C ATOM 570 C ASP A 42 7.778 -14.490 2.324 1.00 0.00 C ATOM 571 O ASP A 42 8.408 -15.499 2.642 1.00 0.00 O ATOM 572 CB ASP A 42 9.175 -12.746 1.197 1.00 0.00 C ATOM 573 CG ASP A 42 10.532 -13.277 0.778 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.977 -14.290 1.357 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.148 -12.681 -0.131 1.00 0.00 O ATOM 0 H ASP A 42 6.824 -12.122 0.645 1.00 0.00 H new ATOM 0 HA ASP A 42 8.385 -14.518 0.275 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.943 -11.853 0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.213 -12.446 2.244 1.00 0.00 H new ATOM 580 N GLY A 43 6.829 -13.958 3.088 1.00 0.00 N ATOM 581 CA GLY A 43 6.481 -14.556 4.363 1.00 0.00 C ATOM 582 C GLY A 43 5.082 -15.142 4.367 1.00 0.00 C ATOM 583 O GLY A 43 4.881 -16.284 4.781 1.00 0.00 O ATOM 0 H GLY A 43 6.295 -13.123 2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.200 -15.339 4.602 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.558 -13.803 5.147 1.00 0.00 H new ATOM 587 N GLU A 44 4.112 -14.359 3.906 1.00 0.00 N ATOM 588 CA GLU A 44 2.726 -14.807 3.859 1.00 0.00 C ATOM 589 C GLU A 44 2.085 -14.461 2.518 1.00 0.00 C ATOM 590 O GLU A 44 1.765 -15.347 1.725 1.00 0.00 O ATOM 591 CB GLU A 44 1.925 -14.174 4.998 1.00 0.00 C ATOM 592 CG GLU A 44 0.845 -15.084 5.562 1.00 0.00 C ATOM 593 CD GLU A 44 -0.555 -14.619 5.207 1.00 0.00 C ATOM 594 OE1 GLU A 44 -0.831 -13.409 5.348 1.00 0.00 O ATOM 595 OE2 GLU A 44 -1.373 -15.465 4.789 1.00 0.00 O ATOM 0 H GLU A 44 4.261 -13.411 3.560 1.00 0.00 H new ATOM 0 HA GLU A 44 2.718 -15.891 3.975 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.608 -13.895 5.800 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.463 -13.255 4.639 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.994 -16.096 5.185 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.944 -15.130 6.646 1.00 0.00 H new ATOM 602 N GLY A 45 1.900 -13.169 2.272 1.00 0.00 N ATOM 603 CA GLY A 45 1.297 -12.730 1.026 1.00 0.00 C ATOM 604 C GLY A 45 0.294 -11.611 1.231 1.00 0.00 C ATOM 605 O GLY A 45 -0.891 -11.768 0.933 1.00 0.00 O ATOM 0 H GLY A 45 2.156 -12.418 2.912 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.079 -12.393 0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.802 -13.575 0.548 1.00 0.00 H new ATOM 609 N VAL A 46 0.769 -10.479 1.739 1.00 0.00 N ATOM 610 CA VAL A 46 -0.097 -9.332 1.983 1.00 0.00 C ATOM 611 C VAL A 46 0.531 -8.045 1.460 1.00 0.00 C ATOM 612 O VAL A 46 1.751 -7.940 1.345 1.00 0.00 O ATOM 613 CB VAL A 46 -0.401 -9.161 3.484 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.287 -10.292 3.983 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.889 -9.085 4.286 1.00 0.00 C ATOM 0 H VAL A 46 1.747 -10.331 1.989 1.00 0.00 H new ATOM 0 HA VAL A 46 -1.028 -9.526 1.450 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.940 -8.224 3.622 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.490 -10.153 5.045 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.226 -10.289 3.430 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.780 -11.245 3.832 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.653 -8.964 5.343 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.460 -10.002 4.144 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.479 -8.234 3.946 1.00 0.00 H new ATOM 625 N CYS A 47 -0.313 -7.063 1.155 1.00 0.00 N ATOM 626 CA CYS A 47 0.161 -5.780 0.658 1.00 0.00 C ATOM 627 C CYS A 47 0.523 -4.866 1.821 1.00 0.00 C ATOM 628 O CYS A 47 -0.337 -4.495 2.619 1.00 0.00 O ATOM 629 CB CYS A 47 -0.905 -5.117 -0.218 1.00 0.00 C ATOM 630 SG CYS A 47 -0.353 -3.578 -1.025 1.00 0.00 S ATOM 0 H CYS A 47 -1.327 -7.133 1.244 1.00 0.00 H new ATOM 0 HA CYS A 47 1.051 -5.952 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.221 -5.824 -0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.780 -4.900 0.395 1.00 0.00 H new ATOM 635 N VAL A 48 1.803 -4.517 1.915 1.00 0.00 N ATOM 636 CA VAL A 48 2.288 -3.654 2.987 1.00 0.00 C ATOM 637 C VAL A 48 2.910 -2.376 2.427 1.00 0.00 C ATOM 638 O VAL A 48 3.225 -2.301 1.239 1.00 0.00 O ATOM 639 CB VAL A 48 3.329 -4.381 3.860 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.695 -5.564 4.574 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.512 -4.832 3.016 1.00 0.00 C ATOM 0 H VAL A 48 2.524 -4.819 1.260 1.00 0.00 H new ATOM 0 HA VAL A 48 1.426 -3.394 3.601 1.00 0.00 H new ATOM 0 HB VAL A 48 3.694 -3.683 4.614 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.446 -6.065 5.185 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.884 -5.212 5.211 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.301 -6.264 3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.237 -5.343 3.649 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.166 -5.513 2.238 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.982 -3.963 2.555 1.00 0.00 H new ATOM 651 N PRO A 49 3.094 -1.349 3.276 1.00 0.00 N ATOM 652 CA PRO A 49 3.682 -0.072 2.855 1.00 0.00 C ATOM 653 C PRO A 49 5.024 -0.254 2.156 1.00 0.00 C ATOM 654 O PRO A 49 5.724 -1.240 2.384 1.00 0.00 O ATOM 655 CB PRO A 49 3.865 0.687 4.170 1.00 0.00 C ATOM 656 CG PRO A 49 2.850 0.101 5.088 1.00 0.00 C ATOM 657 CD PRO A 49 2.747 -1.350 4.711 1.00 0.00 C ATOM 0 HA PRO A 49 3.052 0.446 2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.874 0.561 4.563 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.706 1.757 4.035 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.153 0.214 6.129 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.888 0.603 4.979 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.433 -1.967 5.291 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.744 -1.741 4.883 1.00 0.00 H new ATOM 665 N PHE A 50 5.378 0.705 1.305 1.00 0.00 N ATOM 666 CA PHE A 50 6.638 0.649 0.575 1.00 0.00 C ATOM 667 C PHE A 50 7.039 2.032 0.068 1.00 0.00 C ATOM 668 O PHE A 50 6.443 3.040 0.447 1.00 0.00 O ATOM 669 CB PHE A 50 6.527 -0.326 -0.598 1.00 0.00 C ATOM 670 CG PHE A 50 7.684 -1.278 -0.696 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.907 -2.222 0.292 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.550 -1.227 -1.777 1.00 0.00 C ATOM 673 CE1 PHE A 50 8.972 -3.099 0.205 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.616 -2.101 -1.870 1.00 0.00 C ATOM 675 CZ PHE A 50 9.828 -3.037 -0.878 1.00 0.00 C ATOM 0 H PHE A 50 4.810 1.528 1.105 1.00 0.00 H new ATOM 0 HA PHE A 50 7.410 0.298 1.260 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.604 -0.897 -0.499 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.453 0.241 -1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.241 -2.274 1.141 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.390 -0.496 -2.555 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.135 -3.831 0.982 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.283 -2.052 -2.718 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.662 -3.720 -0.948 1.00 0.00 H new ATOM 685 N ASP A 51 8.052 2.068 -0.791 1.00 0.00 N ATOM 686 CA ASP A 51 8.534 3.326 -1.352 1.00 0.00 C ATOM 687 C ASP A 51 8.809 3.185 -2.845 1.00 0.00 C ATOM 688 O ASP A 51 8.402 4.028 -3.645 1.00 0.00 O ATOM 689 CB ASP A 51 9.805 3.776 -0.628 1.00 0.00 C ATOM 690 CG ASP A 51 9.891 5.284 -0.499 1.00 0.00 C ATOM 691 OD1 ASP A 51 9.854 5.974 -1.540 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.999 5.776 0.644 1.00 0.00 O ATOM 0 H ASP A 51 8.555 1.242 -1.114 1.00 0.00 H new ATOM 0 HA ASP A 51 7.758 4.079 -1.213 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.833 3.327 0.365 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.678 3.410 -1.169 1.00 0.00 H new ATOM 697 N GLY A 52 9.503 2.113 -3.216 1.00 0.00 N ATOM 698 CA GLY A 52 9.820 1.882 -4.614 1.00 0.00 C ATOM 699 C GLY A 52 9.679 0.424 -5.007 1.00 0.00 C ATOM 700 O GLY A 52 10.575 -0.146 -5.627 1.00 0.00 O ATOM 0 H GLY A 52 9.851 1.401 -2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.163 2.488 -5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.840 2.211 -4.811 1.00 0.00 H new TER 704 GLY A 52